PubChemLite - Pcc-0105002 (C23H25Cl2NO4)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2CC[C@H]1[C@H](C2)OC(=O)C3=C(C=C(C=C3)NCC4=C(C(=CC(=C4)Cl)Cl)O)O)C

InChI

InChI=1S/C23H25Cl2NO4/c1-23(2)13-3-6-17(23)20(8-13)30-22(29)16-5-4-15(10-19(16)27)26-11-12-7-14(24)9-18(25)21(12)28/h4-5,7,9-10,13,17,20,26-28H,3,6,8,11H2,1-2H3/t13-,17+,20+/m1/s1

InChIKey

ZEQPQZBOAWGGKN-VOWSPCBNSA-N

Compound name

[(1R,2S,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	450.12334	206.0
[M+Na]+	472.10528	214.7
[M-H]-	448.10878	212.9
[M+NH4]+	467.14988	222.6
[M+K]+	488.07922	207.1
[M+H-H2O]+	432.11332	202.0
[M+HCOO]-	494.11426	213.9
[M+CH3COO]-	508.12991	228.0
[M+Na-2H]-	470.09073	202.0
[M]+	449.11551	210.8
[M]-	449.11661	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.12334

206.0

[M+Na]+

472.10528

214.7

[M-H]-

448.10878

212.9

[M+NH4]+

467.14988

222.6

[M+K]+

488.07922

207.1

[M+H-H2O]+

432.11332

202.0

[M+HCOO]-

494.11426

213.9

[M+CH3COO]-

508.12991

228.0

[M+Na-2H]-

470.09073

202.0

[M]+

449.11551

210.8

[M]-

449.11661

210.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pcc-0105002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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